ethyl (4R)-6-(bromomethyl)-4-(2-bromophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

C17H15Br2N3O2S — CID 140659891

IUPACethyl (4R)-6-(bromomethyl)-4-(2-bromophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CBr)NC(c2nccs2)=N[C@H]1c1ccccc1Br
InChIInChI=1S/C17H15Br2N3O2S/c1-2-24-17(23)13-12(9-18)21-15(16-20-7-8-25-16)22-14(13)10-5-3-4-6-11(10)19/h3-8,14H,2,9H2,1H3,(H,21,22)/t14-/m0/s1
InChIKeyXZLHBXCQFXIWQB-AWEZNQCLSA-N
MW485.20 g/mol
LogP4.21
Rot. Bonds5

About ethyl (4R)-6-(bromomethyl)-4-(2-bromophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

ethyl (4R)-6-(bromomethyl)-4-(2-bromophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 140659891) has the molecular formula C17H15Br2N3O2S and a molecular weight of 485.20 g/mol. Its IUPAC name is ethyl (4R)-6-(bromomethyl)-4-(2-bromophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-6-(bromomethyl)-4-(2-bromophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
PubChem CID140659891
Molecular FormulaC17H15Br2N3O2S
Molecular Weight485.20 g/mol
Exact Mass482.93
IUPAC Nameethyl (4R)-6-(bromomethyl)-4-(2-bromophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CBr)NC(c2nccs2)=N[C@H]1c1ccccc1Br
InChIInChI=1S/C17H15Br2N3O2S/c1-2-24-17(23)13-12(9-18)21-15(16-20-7-8-25-16)22-14(13)10-5-3-4-6-11(10)19/h3-8,14H,2,9H2,1H3,(H,21,22)/t14-/m0/s1
InChIKeyXZLHBXCQFXIWQB-AWEZNQCLSA-N
XLogP4.21
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.20
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(2-bromophenyl)-6-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 46852026
ethyl 4-(2-bromo-4-fluorophenyl)-6-(bromomethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 59495567
ethyl (4R)-6-(bromomethyl)-4-(6-fluoro-2-methyl-3-pyridinyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 167404596
CID 159277065
CID 159277065
2-[8-[[4-(2-bromophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 123558969
ethyl 4-(2-chlorophenyl)-6-(2-methoxyethoxymethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 10203360
diethyl 2-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]propanedioate
CID 130209057
4-[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]butanoic acid
CID 130209079
methyl 6-(bromomethyl)-4-(4-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 138731992
ethyl 4-(2-bromo-4-fluorophenyl)-6-(4-methoxy-4-oxobutyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 144966021
[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl] (4S)-4-(2-bromo-4-fluorophenyl)-6-(bromomethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 122484550
(1-ethoxy-1-oxopropan-2-yl) 6-(bromomethyl)-4-(2,4-dichlorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 122513751

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-6-(bromomethyl)-4-(2-bromophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl (4R)-6-(bromomethyl)-4-(2-bromophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (CID 140659891) is ethyl (4R)-6-(bromomethyl)-4-(2-bromophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4R)-6-(bromomethyl)-4-(2-bromophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4R)-6-(bromomethyl)-4-(2-bromophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CBr)NC(c2nccs2)=N[C@H]1c1ccccc1Br.
What is the InChIKey of ethyl (4R)-6-(bromomethyl)-4-(2-bromophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is XZLHBXCQFXIWQB-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H15Br2N3O2S/c1-2-24-17(23)13-12(9-18)21-15(16-20-7-8-25-16)22-14(13)10-5-3-4-6-11(10)19/h3-8,14H,2,9H2,1H3,(H,21,22)/t14-/m0/s1.
What are the key properties of ethyl (4R)-6-(bromomethyl)-4-(2-bromophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
ethyl (4R)-6-(bromomethyl)-4-(2-bromophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 485.20 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-6-(bromomethyl)-4-(2-bromophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 140659891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).